2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile

C13H15FN2S — CID 63905940

IUPAC2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile
SMILESCNC(C#N)(CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C13H15FN2S/c1-16-13(8-15,10-2-3-10)9-17-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,9H2,1H3
InChIKeyBOEUQULWLAHYKS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.81
Rot. Bonds5

About 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile

2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile (PubChem CID 63905940) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile
PubChem CID63905940
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile
SMILESCNC(C#N)(CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C13H15FN2S/c1-16-13(8-15,10-2-3-10)9-17-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,9H2,1H3
InChIKeyBOEUQULWLAHYKS-UHFFFAOYSA-N
XLogP2.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile (CID 63905940) is 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile is CNC(C#N)(CSc1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile?
The InChIKey is BOEUQULWLAHYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-16-13(8-15,10-2-3-10)9-17-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,9H2,1H3.
What are the key properties of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile?
2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile has a molecular weight of 250.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(methylamino)propanenitrile is sourced from PubChem (CID 63905940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).